ethyl 3-hydroxy-3-methyl-2-[[3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]butanoate

C16H28N2O6 — CID 121385828

IUPACethyl 3-hydroxy-3-methyl-2-[[3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]butanoate
SMILESC=CCOC(=O)NC(C(=O)NC(C(=O)OCC)C(C)(C)O)C(C)C
InChIInChI=1S/C16H28N2O6/c1-7-9-24-15(21)17-11(10(3)4)13(19)18-12(16(5,6)22)14(20)23-8-2/h7,10-12,22H,1,8-9H2,2-6H3,(H,17,21)(H,18,19)
InChIKeyIYLNRMANJIOEON-UHFFFAOYSA-N
MW344.41 g/mol
LogP0.74
Rot. Bonds9

About ethyl 3-hydroxy-3-methyl-2-[[3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]butanoate

ethyl 3-hydroxy-3-methyl-2-[[3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]butanoate (PubChem CID 121385828) has the molecular formula C16H28N2O6 and a molecular weight of 344.41 g/mol. Its IUPAC name is ethyl 3-hydroxy-3-methyl-2-[[3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]butanoate.

Molecular Properties

Compound Nameethyl 3-hydroxy-3-methyl-2-[[3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]butanoate
PubChem CID121385828
Molecular FormulaC16H28N2O6
Molecular Weight344.41 g/mol
Exact Mass344.19
IUPAC Nameethyl 3-hydroxy-3-methyl-2-[[3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]butanoate
SMILESC=CCOC(=O)NC(C(=O)NC(C(=O)OCC)C(C)(C)O)C(C)C
InChIInChI=1S/C16H28N2O6/c1-7-9-24-15(21)17-11(10(3)4)13(19)18-12(16(5,6)22)14(20)23-8-2/h7,10-12,22H,1,8-9H2,2-6H3,(H,17,21)(H,18,19)
InChIKeyIYLNRMANJIOEON-UHFFFAOYSA-N
XLogP0.74
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Boc-Val-Leu-Gly-Oallyl
CID 100936973
N-(tert-Butoxycarbonyl)-O-allyl-L-seryl-alpha-aminoisobutyryl-L-valine methyl ester
CID 86671354
[(2S)-3-methoxy-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]amino]-3-oxopropyl] pent-4-enoate
CID 141873294
N-acetyl-O-(N-((allyloxy)carbonyl)-N,O-dimethyl-L-threonyl)-L-threonine
CID 121225674
methyl (2S)-2-[(2-amino-2-methylpropanoyl)-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]amino]-3-methylbutanoate
CID 123258532
Alloc-Val-Asn-Val-OtBu
CID 135071534
Alloc-Val-Asn(Me)-Val-OtBu
CID 154719844
methyl O-acryloyl-N-((tert-butoxycarbonyl)-L-leucyl)-L-threoninate
CID 164889153
4-Methyl-2-[[2-(prop-2-enoxycarbonylamino)acetyl]amino]pentanoic acid
CID 344242
(S)-3-(Allyloxy)-2-((tert-butoxycarbonyl)amino)propanoic acid
CID 11032134
(2S)-4-methyl-2-[[(2S)-2-(prop-2-enoxycarbonylamino)propanoyl]amino]pentanoic acid
CID 14409998
Boc-Thr(Allyl)-OH
CID 21353542

Frequently Asked Questions

What is the IUPAC name of ethyl 3-hydroxy-3-methyl-2-[[3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]butanoate?
The IUPAC name of ethyl 3-hydroxy-3-methyl-2-[[3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]butanoate (CID 121385828) is ethyl 3-hydroxy-3-methyl-2-[[3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]butanoate.
What is the SMILES notation for ethyl 3-hydroxy-3-methyl-2-[[3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]butanoate?
The canonical SMILES for ethyl 3-hydroxy-3-methyl-2-[[3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]butanoate is C=CCOC(=O)NC(C(=O)NC(C(=O)OCC)C(C)(C)O)C(C)C.
What is the InChIKey of ethyl 3-hydroxy-3-methyl-2-[[3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]butanoate?
The InChIKey is IYLNRMANJIOEON-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O6/c1-7-9-24-15(21)17-11(10(3)4)13(19)18-12(16(5,6)22)14(20)23-8-2/h7,10-12,22H,1,8-9H2,2-6H3,(H,17,21)(H,18,19).
What are the key properties of ethyl 3-hydroxy-3-methyl-2-[[3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]butanoate?
ethyl 3-hydroxy-3-methyl-2-[[3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]butanoate has a molecular weight of 344.41 g/mol, XLogP of 0.74, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hydroxy-3-methyl-2-[[3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]butanoate is sourced from PubChem (CID 121385828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).